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Information card for entry 7103920
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Coordinates | 7103920.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | pyrazine / formic acid |
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Formula | C6 H8 N2 O4 |
Calculated formula | C6 H8 N2 O4 |
SMILES | C(=O)O.c1nccnc1.C(=O)O |
Title of publication | In situ co-crystallisation as a tool for low-temperature crystal engineering |
Authors of publication | Andrew Bond |
Journal of publication | Chemical communications (Cambridge, England) |
Year of publication | 2003 |
a | 3.6994 ± 0.0001 Å |
b | 7.034 ± 0.0003 Å |
c | 16.1607 ± 0.0009 Å |
α | 90° |
β | 96.068 ± 0.002° |
γ | 90° |
Cell volume | 418.17 ± 0.03 Å3 |
Cell temperature | 180 ± 2 K |
Ambient diffraction temperature | 180 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0787 |
Residual factor for significantly intense reflections | 0.0723 |
Weighted residual factors for significantly intense reflections | 0.1839 |
Weighted residual factors for all reflections included in the refinement | 0.1925 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.107 |
Diffraction radiation wavelength | 0.7107 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
213973 (current) | 2019-03-05 | cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries. |
7103920.cif |
180142 | 2016-03-26 | cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/39. |
7103920.cif |
120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7103920.cif |
35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7103920.cif |
966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
7103920.cif |
823 | 2009-09-25 | cif/ Depositing information from the Chem-Comm-2003_01-17 and J-Org-Chem-2007_13-20 publications. |
7103920.cif |
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Users of the data should acknowledge the original authors of the
structural data.